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DOE OSTI2023

Investigating Inherent Numerical Stabilization for the Moist, Compressible, Non‐Hydrostatic Euler Equations on Collocated Grids

This study investigates inherent numerical dissipation due to upwind fluxes and reconstruction strategies for collocated Finite-Volume integration of the Euler equations. Idealized supercell simulations are used without any explicit dissipation. Flux terms are split into: mass flux, pressure, and advected quantities. They are computed with the following upwind strategies: central, advectively upwind, and acoustically upwind. This is performed for third and ninth-order-accurate reconstructions with and without Weighted Essentially Non-Oscillatory limiting. Acoustic-only upwinding for pressure and mass flux terms and advective-only upwinding for advected quantities is the most flexible simplification found. It reduces data movement and computations. Assuming a constant speed of sound in acoustic upwinding gives similar results to using the true speed of sound. Dissipation from upwind adapts automatically to grid spacing, time step, reconstruction accuracy, and flow smoothness. While stability is maintained even at 21st-order spatial accuracy, there is a limit to the spatial order of accuracy for which upwinding alone can create a realizable solution in the conditions of this study. Convex combinations of upwind and central solutions for flux terms also reduced dissipation, but as the central proportion grows, solutions become physically unrealizable. The range of length scales of the kinetic energy spectra can be extended along k −5/3 to smaller spatial scales by reducing dissipation either with higher-order reconstructions or using convex combinations of upwind and central fluxes. However, not all extensions of the length scale range along k −5/3 exhibit physically realizable solutions, even though the spectra appear to be physical.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

In situ measurement and modelling of the growth and length scale of twins in α -uranium

Twinning is an important deformation mechanism in crystalline materials. Twins nucleate, then grow, forming a discrete pattern of deformation bands with a certain thickness. The mechanism for twin growth is not completely understood. We present a simple phase field model which captures the physics of twin growth and reproduces the details observed during in situ electron backscatter diffraction experiments on α-uranium. The interaction between residual dislocations at twin interfaces and mobile dislocations in untwinned regions increases the stress needed for twin growth. This is described by a nonlocal term in the proposed constitutive equations: the nucleation stress of a twin increases proportionally to the twin phase field in a neighborhood. Competition between slip and twinning favors the nucleation of a new twin rather than the growth of a preexisting twin. The phase field model is coupled with a crystal plasticity finite element solver that includes the plastic deformation due to twinning. Simulations are able to reproduce the number of twins and their thicknesses as a function of the strain observed during in situ electron backscatter diffraction experiments. The stress-strain curve is also reproduced. This comparison allows the values of the nucleation stress and the interaction strength between residual and mobile dislocations to be found. It also gives an estimation of the density of residual dislocations that is consistent with the observed twin thickness. Finally, this model can be applied to understand microstructural effects in materials using twinning as a strengthening mechanism.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Magnetic reconnection in 3D fusion devices: non-linear reduced equations and linear current-driven instabilities

Abstract Magnetic reconnection in 3D fusion devices is investigated. With the use of Boozer co-ordinates, we reduce the non-linear resistive magnetohydrodynamic equations in the limit of large aspect ratio and finite pressure fluctuations, to obtain a set of non-linear equations suitable for magnetic reconnection studies in stellarators. Magnetic flux unfreezing due to a finite electron mass is also considered. Equations that govern the linear regime and some of their general properties are given. We emphasise the role of magnetic geometry and identify how some aspects of stellarator optimisation could have an impact on reconnecting instabilities, in particular by exacerbating those enabled by electron inertia. The effect of 3D coupling on the linear reconnection rates and the mode structure is quantitatively addressed in the case in which the equilibrium rotational transform has one specific resonant location for which one mode can reconnect while coupled to an arbitrary number of non-resonant harmonics. The full problem is rigorously reduced to an equivalent cylindrical one, by introducing some geometrically modified plasma inertial and dissipative scales. The 3D scalings for the growth rates of reconnection instabilities and their destabilisation criteria are given.

Physics↗

DOE OSTI2025

Sylvester-preconditioned adaptive-rank implicit time integrators for advection-diffusion equations with variable coefficients

Here, we consider the adaptive-rank integration of multi-dimensional time-dependent advection-diffusion partial differential equations (PDEs) with variable coefficients. We employ a standard finite-difference method for spatial discretization coupled with high-order diagonally implicit Runge-Kutta temporal schemes. The discrete equation is a generalized Sylvester equation (GSE), which we solve with a projection-based adaptive-rank algorithm structured around two key strategies: (i) constructing dimension-wise subspaces using a novel atypical extended Krylov strategy, and (ii) efficiently solving the basis coefficient matrix with a preconditioned GMRES solver. The low-rank decomposition is performed in 2D using SVD and with high-order SVD (HOSVD) in 3D to represent the tensor in a compressed Tucker format. For d-dimensional problems (here, d = 2 or 3), the computational complexity and memory storage of the approach are found numerically to scale as and $\mathscr{O}(Nr^2) + \mathscr{O} (r^{d+1})$ and $\mathscr{O}(Nr) + \mathscr{O} (r^{d})$, respectively, with the one-dimensional resolution and the maximal rank during the Krylov iteration (which we find to be largely independent of on our numerical examples). We present numerical examples that illustrate the advertised properties of the algorithm.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Calibration of elastoplastic constitutive model parameters from full-field data with automatic differentiation-based sensitivities

Here, we present a framework for calibration of parameters in elastoplastic constitutive models that is based on the use of automatic differentiation (AD). The model calibration problem is posed as a partial differential equation-constrained optimization problem where a finite element (FE) model of the coupled equilibrium equation and constitutive model evolution equations serves as the constraint. The objective function quantifies the mismatch between the displacement predicted by the FE model and full-field digital image correlation data, and the optimization problem is solved using gradient-based optimization algorithms. Forward and adjoint sensitivities are used to compute the gradient at considerably less cost than its calculation from finite difference approximations. Through the use of AD, we need only to write the constraints in terms of AD objects, where all of the derivatives required for the forward and inverse problems are obtained by appropriately seeding and evaluating these quantities. We present three numerical examples that verify the correctness of the gradient, demonstrate the AD approach's parallel computation capabilities via application to a large-scale FE model, and highlight the formulation's ease of extensibility to other classes of constitutive models.

42 ENGINEERING↗

DOE OSTI2026

A Gauss-Radau-Laguerre Discrete Variable Representation for Use in Continuum Electron Dynamics

In this work, we detail an implementation, suitable for calculations on highly correlated ionizing systems, of a modified finite element discrete variable representation (FE-DVR) appended with a Gauss-Radau-Laguerre element. The appended element includes exterior complex scaling (ECS) to impose outgoing wave boundary conditions on treatments of processes involving continuum electrons. In this “infinite range” ECS (irECS), the complications that introduce reflections from the end of the grid when the last ECS finite element has finite range are avoided by the use of the Laguerre-weighted exponentially decaying tails, while outgoing wave boundary conditions are still imposed via the ECS transformation. For highly correlated systems in the absence of strong external fields we find that accurate two-electron integrals are essential in this modified FE-DVR. To accurately compute the two-electron integrals over the entire ECS contour, we present a detailed examination of the implications from the boundary terms that arise in a solution of Poisson’s equation with the Radau-Laguerre basis. A boundary term correction is necessary, and when included, the Radau-Laguerre DVR can accurately describe highly correlated states such as the doubly excited states of helium over the entire ECS contour.

elements↗

DOE OSTI2025

Coarsening dynamics of Ising-nematic order in a frustrated Heisenberg antiferromagnet

We study the phase ordering dynamics of the classical antiferromagnetic 𝐽 1 −𝐽 2 (nearest-neighbor and next-nearest-neighbor couplings) Heisenberg model on the square lattice in the strong frustration regime (𝐽 2 /𝐽 1 > 1/2). While thermal fluctuations preclude any long-range magnetic order at finite temperatures, the system exhibits a long-range spin-driven nematic phase at low temperatures. The transition into the nematic phase is further shown to belong to the two-dimensional Ising universality class based on the critical exponents near the phase transition. Our large-scale stochastic Landau-Lifshitz-Gilbert simulations find a two-stage phase ordering when the system is quenched from a high-temperature paramagnetic state into the nematic phase. In the early stage, collinear alignments of spins lead to a locally saturated Ising-nematic order. Once domains of well-defined Ising order are developed, the late-stage relaxation is dominated by curvature-driven domain coarsening, as described by the Allen-Cahn equation. The characteristic size of Ising-nematic domains scales as the square root of time, similar to the kinetic Ising model described by the time-dependent Ginzburg-Landau theory. Our results confirm that the late-stage ordering kinetics of the spin-driven nematic, which is a vestigial order of the frustrated Heisenberg model, belongs to the dynamical universality class of a nonconserved Ising order. Interestingly, the system shows no violation of the superuniversality hypothesis under weak bond disorder. The dynamic scaling invariance is preserved in the presence of weak bond disorder. Here, we also discuss possible applications of our results to materials for which vestigial Ising-nematic order is realized.

Antiferromagnets↗

DOE OSTI2020

Renormalization and scale evolution of the soft-quark soft function

Soft functions defined in terms of matrix elements of soft fields dressed by Wilson lines are central components of factorization theorems for cross sections and decay rates in collider and heavy-quark physics. While in many cases the relevant soft functions are defined in terms of gluon operators, at subleading order in power counting soft functions containing quark fields appear. We present a detailed discussion of the properties of the soft-quark soft function consisting of a quark propagator dressed by two finite-length Wilson lines connecting at one point. This function enters in the factorization theorem for the Higgs-boson decay amplitude of the h → γγ process mediated by light-quark loops. We perform the renormalization of this soft function at one-loop order, present a conjecture for its two-loop anomalous dimension and discuss solutions to its renormalization-group evolution equation in momentum space, in Laplace space and in the “diagonal space”, where the evolution is strictly local in the momentum variable.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Modeling and Simulation of Fuel Dispersal During the Loss-of-Coolant Accident

This document is the compilation of the milestone portion to a larger end of project NEUP report. The executive summary of the modeling portion is provided below: In the event of cladding rupture during a postulated LOCA in a pressurized water reactor, fuel particles, along with fission gases, can be expelled into the reactor core from the fractured fuel rod, a phenomenon referred to as fuel dispersal. The initial stage of fuel dispersal is strongly influenced by the high-pressure ejection of fuel fragments, the size and geometry of the ruptured cladding, and the depressurization history of the fuel rod during the postulated LOCA transient. Depending on the location of the burst orifice relative to the quench front, the dispersal event represents an intricate three-phase flow and heat transfer phenomenon, where high-temperature fuel particles carried by the fission gases interact with the coolant within the narrow subchannels of the fuel assemblies, inducing localized phase change. Given the unique multiphysics nature of this phenomena, the current study develops a dedicated computational framework to predict the mass distribution and cooling of dispersing fuel particles, facilitating post-accident assessment and management of the fuel assemblies. Considering the scale of nuclear reactor applications, a continuum three-fluid model is proposed for simulating the transport of solids within the reactor core. With high-temperature fuel fragments within the liquid media, nucleation sites inducing phase changes are dispersed within the flow domain. Coupled with the fact that the transient dispersal event occurs on different time scales than other three-phase flow applications, this study derives a time-averaged three-fluid flow model without losing generality. The assumptions regarding the continuum treatment of the solid phase and the modeling of fuel dispersal behavior are incorporated to simplify the governing equations and derive applicable closure relations. The computational validation of the model was conducted using adiabatic experimental results obtained from ongoing research at Oregon State University, focusing on characterizing fuel dispersal behavior during simulated LOCA conditions. Settlement characteristics of the solids, quantified by the probability distribution of equivalent particles, closely matched the probability density functions reported in experimental studies. The transport of fuel particles within a scaled 5 × 5 lattice of a pressurized-water reactor rod bundle geometry was modeled through a two-fluid Eulerian framework. The required boundary conditions were evaluated from the fuel performance code BISON in a postulated large-break LOCA scenario. The modeling framework considered solid fuel particles as granular matter, interacting with the gaseous dry steam phase and fission gases through the governing interfacial momentum exchange between the participating fluids. The simulation results provided the volume fraction of the solids obtained at the bottom surface of the enclosing tank geometry. Postulated LOCA leading to fuel dispersal phenomena involves the strong coupling between fuel thermomechanics, cladding deformation, thermal-hydraulics, and fuel particle transport. Incorporation of such a strong coupling in numerical simulation is performed by coupling the multiphysics solvers. In the case of fuel dispersal, a strong coupled simulation can be performed by coupling the BISON code for fuel performance, the TRACE code for system-level thermal hydraulics, and fuel particle transport in Multiphysics Object-Oriented Simulation Environment (MOOSE). For such intricate infrastructure, the MOOSE Framework eases the data transfer between codes. The recent version of MOOSE has incorporated the Navier-Stokes module for the fluid flow. An exploratory exercise was done to gain familiarity with finite volume capabilities in the MOOSE framework to incorporate the Spalart-Allmaras (SA) turbulence model. New finite-volume and auxiliary kernels were introduced to assemble the SA transport equation, compute turbulent viscosity, and evaluate wall distance and diagnostic turbulence terms, fully integrated with existing Navier-Stokes modules. A turbulent lid-driven cavity at a Reynolds number of approximately 10,000 is used for verification. MOOSE shows the robust solver convergence and produces the turbulent features. But it underpredicts the velocity profile and turbulent quantities, emphasizing the need to develop improved SA near-wall treatments (e.g., low-Re corrections or wall functions) as a key direction for future work.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Advancing material modeling in hydrocodes using a concurrent finite-element and molecular dynamics multiscale framework

We present a multiscale simulation framework that couples the finite-element method with molecular dynamics. Bypassing traditional equations of state (EOS) by using in-line atomistic simulations, the method offers the advantage of incorporating detailed microscale physics not easily represented with coarse-grained models. Coupling consistency with the continuum code is ensured through the use of lifting and restriction operators, in line with heterogeneous multiscale methods. The concurrent continuum-atomistic framework is validated through comparison with experimental results and conventional EOS models, and demonstrated in a shock-driven hydrodynamic flow simulation under extreme conditions. We further evaluate the framework's usability by comparing it to state-of-the-art EOS models of deuterium. A computational performance study reveals that the atomistic EOS evaluation is a feasible alternative to conventional approaches, and demonstrates a weak scaling of 99% efficiency. These results highlight the framework's potential for large-scale multiscale modeling across a broad range of materials and conditions.

Computer science↗

DOE OSTI2022

The Schwarz Alternating Method for the Seamless Coupling of Nonlinear Reduced Order Models and Full Order Models

Projection-based model order reduction allows for the parsimonious representation of full order models (FOMs), typically obtained through the discretization of a set of partial differential equations (PDEs) using conventional techniques (e.g., finite element, finite volume, finite difference methods) where the discretization may contain a very large number of degrees of freedom. As a result of this more compact representation, the resulting projection-based reduced order models (ROMs) can achieve considerable computational speedups, which are especially useful in real-time or multi-query analyses. One known deficiency of projection-based ROMs is that they can suffer from a lack of robustness, stability and accuracy, especially in the predictive regime, which ultimately limits their useful application. Another research gap that has prevented the widespread adoption of ROMs within the modeling and simulation community is the lack of theoretical and algorithmic foundations necessary for the “plug-and-play” integration of these models into existing multi-scale and multi-physics frameworks. This paper describes a new methodology that has the potential to address both of the aforementioned deficiencies by coupling projection-based ROMs with each other as well as with conventional FOMs by means of the Schwarz alternating method [41]. Leveraging recent work that adapted the Schwarz alternating method to enable consistent and concurrent multiscale coupling of finite element FOMs in solid mechanics [35, 36], we present a new extension of the Schwarz framework that enables FOM-ROM and ROM-ROM coupling, following a domain decomposition of the physical geometry on which a PDE is posed. In order to maintain efficiency and achieve computation speed-ups, we employ hyper-reduction via the Energy-Conserving Sampling and Weighting (ECSW) approach [13]. We evaluate the proposed coupling approach in the reproductive as well as in the predictive regime on a canonical test case that involves the dynamic propagation of a traveling wave in a nonlinear hyper-elastic material.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

The five-point bootstrap

We study five-point correlation functions of scalar operators in d-dimensional conformal field theories. We develop a new approach to computing the five-point conformal blocks for exchanged primary operators of arbitrary spin by introducing a generalization of radial coordinates, using an appropriate ansatz, and perturbatively solving two quadratic Casimir differential equations. We then study five-point correlators 〈σσϵσσ〉 in the critical 3d Ising model. We truncate the operator product expansions (OPEs) in the correlator by including a finite number of primary operators with conformal dimension below a cutoff ∆ ⩽ ∆ cutoff . We then compute several OPE coefficients involving ϵ and two spinning operators by demanding that the truncated correlator approximately satisfies the crossing relation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Feynman diagrams for matter wave interferometry

We introduce a new theoretical framework based on Feynman diagrams to compute phase shifts in matter wave interferometry. The method allows for analytic computation of higher order quantum corrections, beyond the traditional semi-classical approximation. These additional terms depend on the finite size of the initial matter wavefunction and/or have higher order dependence on ℏ. We apply the method to compute the response of matter wave interferometers to power law potentials and potentials with an arbitrary spatial dependence. The analytic expressions are validated by comparing to numerical simulations, and estimates are provided for the scale of the quantum corrections to the phase shift response to the gravitational field of the earth, anharmonic trapping potentials, and gravitational fields from local proof masses. We also find that for certain experimentally feasible parameters, these corrections are large enough to be measured and could lead to systematic errors if they are not mitigated. We find that to first order in a spatially dependent potential, quantum corrections vanish when the initial matter wavepacket has spherical symmetry and the potential satisfies Laplace's equation. We anticipate these quantum corrections will be especially important for trapped matter wave interferometers and for free-space matter wave interferometers in the presence of proof masses. These interferometers are becoming increasingly sensitive tools for mobile inertial sensing, gravity surveying, tests of gravity and its interplay with quantum mechanics, and searches for dark energy.

Glick, Jonah [Northwestern U.; Fermilab] (ORCID:00↗

DOE OSTI2021

A FETI approach to domain decomposition for meshfree discretizations of nonlocal problems

We propose a domain decomposition method for the efficient simulation of nonlocal problems. Our approach is based on a multi-domain formulation of a nonlocal diffusion problem where the subdomains share “nonlocal” interfaces of the size of the nonlocal horizon. This system of nonlocal equations is first rewritten in terms of minimization of a nonlocal energy, then discretized with a meshfree approximation and finally solved via a Lagrange multiplier approach in a way that resembles the finite element tearing and interconnect method. Specifically, we propose a distributed projected gradient algorithm for the solution of the Lagrange multiplier system, whose unknowns determine the nonlocal interface conditions between subdomains. Several two-dimensional numerical tests on problems as large as 191 million unknowns illustrate the strong and the weak scalability of our algorithm, which outperforms the standard approach to the distributed numerical solution of the problem. Finally, this work is the first rigorous numerical study in a two-dimensional multi-domain setting for nonlocal operators with finite horizon and, as such, it is a fundamental step towards increasing the use of nonlocal models in large scale simulations.

42 ENGINEERING↗

DOE OSTI2024

A fully implicit, asymptotic-preserving, semi-Lagrangian algorithm for the time dependent anisotropic heat transport equation

In this paper, we extend the operator-split asymptotic-preserving, semi-Lagrangian algorithm for time dependent anisotropic heat transport equation proposed in Chacón et al. (2014) [18] to use a fully implicit time integration with backward differentiation formulas. The proposed implicit method can deal with arbitrary heat-transport anisotropy ratios $\mathcal{X}$∥ /$ \mathcal{X}$⟂ $\ggg$ 1 (with $\mathcal{X}$∥, $ \mathcal{X}$⟂ the parallel and perpendicular heat diffusivities, respectively) in complicated magnetic field topologies in an accurate and efficient manner. Further, the implicit algorithm is second-order accurate temporally and demonstrates an accurate treatment at boundary layers (e.g., island separatrices), which was not ensured by the operator-split implementation. The condition number of the resulting algebraic system is independent of the anisotropy ratio, and is inverted with preconditioned GMRES. We propose a simple preconditioner that renders the finite-dimensional linear operator compact, resulting in mesh-independent convergence rates for topologically simple magnetic fields, and convergence rates scaling as ~ (NΔt) 1/4 (with N the total mesh size and Δt the timestep) in topologically complex magnetic-field configurations. We demonstrate the accuracy and performance of the approach with test problems of varying complexity, including an analytically tractable boundary-layer problem in a straight magnetic field, and a topologically complex magnetic field featuring magnetic islands with extreme anisotropy ratios $\mathcal{X}$∥ /$ \mathcal{X}$⟂ = 10 10 ) .

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Importance of $\delta B_{\|}$ on ETG stability, turbulence, and transport in NSTX

This study employs electron-scale gyrokinetic simulations to investigate the electron temperature gradient (ETG) driven instabilities, turbulence, and transport in the pedestal region of the National Spherical Torus Experiment, comparing non-lithiated (narrow pedestal) and lithiated (wide pedestal) scenarios. Our findings reveal that, in the non-lithiated case, a branch of strongly unstable ETG modes exhibiting finite parallel magnetic field fluctuations ($\delta B_{\parallel} \neq 0$) emerges at the pedestal top and upper density pedestal region. This branch is uncovered only when $\delta B_{\parallel}$ is retained in the simulations and is associated with substantial electrostatic electron heat flux. This region of strong ETG transport corresponds to the only region in the plasma where the pressure gradient is far below the critical gradient for kinetic ballooning modes. We investigated the origin of this finite $\delta B_{\parallel}$ ETG branch by analyzing the gyrokinetic field equations. Nonlinear saturation is also analyzed and contrasted for simulations with and without $\delta B_{\parallel}$. In contrast with the nonlithiated case, ETG modes in the lithiated case produce substantial transport in the steep gradient region, but are negligible at the pedestal top.

ETG↗

DOE OSTI2022

Enriched immersed boundary method (EIBM) for interface-coupled multi-physics and applications to convective conjugate heat transfer

It is challenging to develop numerical methods that simultaneously maintain accuracy of resolving boundary conditions and mesh flexibility to handle the interface in interface-coupled multi-physics problems involving large property discontinuity. On the one hand, boundary-fitted methods possess high accuracy in capturing the interfacial phenomenon but involve complicated volumetric mesh generation, mesh-motion, and even re-meshing procedures. On the other hand, immersed boundary methods (IBM) provide mesh flexibility but sometimes suffer from inferior interface representations, leading to poor enforcement of boundary conditions. This paper presents an enriched immersed boundary method (EIBM) to overcome this challenge and demonstrates its efficacy in conjugate heat transfer, a representative example in interface-coupled multi-physics systems that have implications for many industrial processes. Further, the core technique of the method is to enhance IBM’s accuracy of the fluid–solid interface by enriching the degrees of freedom of the cut elements to enforce temperature and flux compatibilities and resolve all the physical unknowns on the background mesh to simplify the volumetric mesh generation. We implement the EIBM under the framework of a variational multiscale formulation for coupled Navier–Stokes and thermodynamics equations. The enriched DoFs enable better enforcement of temperature and flux compatibilities with large conductivity ratios across the fluid–solid interface. At the same time, the immersed nature of the proposed method still attains mesh flexibility. The EIBM’s accuracy is thoroughly evaluated through a set of examples, ranging from benchmark problems with analytical solutions to real-world cooling processes of a moving metallic structure with complex geometry.

42 ENGINEERING↗

DOE OSTI2021

Split representation of adaptively compressed polarizability operator

The polarizability operator plays a central role in density functional perturbation theory and other perturbative treatment of first principle electronic structure theories. The cost of computing the polarizability operator generally scales as O(Ne4) where Ne is the number of electrons in the system. The recently developed adaptively compressed polarizability operator (ACP) formulation [L. Lin, Z. Xu and L. Ying, Multiscale Model. Simul. 2017] reduces such complexity to O(Ne 3 ) in the context of phonon calculations with a large basis set for the first time, and demonstrates its effectiveness for model problems. In this paper, we improve the performance of the ACP formulation by splitting the polarizability into a near singular component that is statically compressed, and a smooth component that is adaptively compressed. The new split representation maintains the O(Ne 3 ) complexity, and accelerates nearly all components of the ACP formulation, including Chebyshev interpolation of energy levels, iterative solution of Sternheimer equations, and convergence of the Dyson equations. For simulation of real materials, we discuss how to incorporate nonlocal pseudopotentials and finite temperature effects. In this work, we demonstrate the effectiveness of our method using one-dimensional model problem in insulating and metallic regimes, as well as its accuracy for real molecules and solids.

97 MATHEMATICS AND COMPUTING↗